Input 11-full_delta.01-gs.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-2.757371210000000e+00 |
-2.757371210000000e+00 |
1.380000000000000e-07 |
-4.440892098500626e-16 |
PASS |
| Eigenvalues sum |
-2.071799910000000e+00 |
-2.071799910000000e+00 |
1.040000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
2.126656180000000e+00 |
2.126656180000000e+00 |
1.060000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-9.149045000000000e-01 |
-9.149045000000000e-01 |
4.570000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-1.140765500000000e-01 |
-1.140765500000000e-01 |
5.700000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
2.987380730000000e+00 |
2.987380730000000e+00 |
1.490000000000000e-07 |
0.000000000000000e+00 |
PASS |
| External energy |
-6.879744090000000e+00 |
-6.879744089999999e+00 |
3.440000000000000e-07 |
-8.881784197001252e-16 |
PASS |
| Hubbard energy |
3.731573000000000e-02 |
3.731573000000001e-02 |
1.870000000000000e-11 |
-6.938893903907228e-18 |
PASS |
| Occupation 1s dn |
1.935602390000000e+00 |
1.935602390000000e+00 |
9.680000000000001e-08 |
0.000000000000000e+00 |
PASS |
| U |
1.197473000000000e+00 |
1.197473000000000e+00 |
5.990000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [1] |
-1.035900000000000e+00 |
-1.035900000000000e+00 |
5.180000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [2] |
1.615080000000000e-01 |
1.615080000000000e-01 |
8.080000000000001e-06 |
0.000000000000000e+00 |
PASS |